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La3Mg3Zn2

Alexandria ALEX

Alex-ID: agm009685342 · Space group: Cmcm (#63)

Basic Information

Formula
La3Mg3Zn2
Alex-ID
agm009685342
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
438.62
ų
Cell a
5.9479
Å
Cell b
5.9479
Å
Cell c
16.6355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg3Zn2
La
6.00 · 37.5%
Mg
6.00 · 37.5%
Zn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.1413
eV/atom
Corrected total energy
-46.5063
eV
Raw total energy
-46.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4350
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_119_spg63

Decomposition

La5Mg4Zn LaMgZn LaMg3

Computed at

2024-03-29 04:01:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009685342).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009685342
data_agm009685342
_cell_length_a     5.94790
_cell_length_b     5.94790
_cell_length_c     16.63547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.81642
_cell_volume       438.61661
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.07475 0.92525 0.88711 1.00000
  La2 La 0.92525 0.07475 0.38711 1.00000
  La3 La 0.07475 0.92525 0.61289 1.00000
  La4 La 0.92525 0.07475 0.11289 1.00000
  La5 La 0.35664 0.64336 0.75000 1.00000
  La6 La 0.64336 0.35664 0.25000 1.00000
  Mg1 Mg 0.36383 0.63617 0.96566 1.00000
  Mg2 Mg 0.63617 0.36383 0.46566 1.00000
  Mg3 Mg 0.36383 0.63617 0.53434 1.00000
  Mg4 Mg 0.63617 0.36383 0.03434 1.00000
  Mg5 Mg 0.65677 0.34323 0.75000 1.00000
  Mg6 Mg 0.34323 0.65677 0.25000 1.00000
  Zn1 Zn 0.21511 0.78489 0.39225 1.00000
  Zn2 Zn 0.78489 0.21511 0.89225 1.00000
  Zn3 Zn 0.21511 0.78489 0.10775 1.00000
  Zn4 Zn 0.78489 0.21511 0.60775 1.00000
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